2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

C25H26FN3O6S — CID 126122657

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-17(18-5-11-21(33-2)12-6-18)27-28-25(30)16-29(20-9-7-19(26)8-10-20)36(31,32)22-13-14-23(34-3)24(15-22)35-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-17-
InChIKeyIURJHUXUQWZJHH-PKAZHMFMSA-N
MW515.56 g/mol
LogP3.59
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 126122657) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
PubChem CID126122657
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-17(18-5-11-21(33-2)12-6-18)27-28-25(30)16-29(20-9-7-19(26)8-10-20)36(31,32)22-13-14-23(34-3)24(15-22)35-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-17-
InChIKeyIURJHUXUQWZJHH-PKAZHMFMSA-N
XLogP3.59
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126136912
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 21212195
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 98093193
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126124265
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 6146556
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033421
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879267
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 126034944

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (CID 126122657) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is IURJHUXUQWZJHH-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-17(18-5-11-21(33-2)12-6-18)27-28-25(30)16-29(20-9-7-19(26)8-10-20)36(31,32)22-13-14-23(34-3)24(15-22)35-4/h5-15H,16H2,1-4H3,(H,28,30)/b27-17-.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 515.56 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 126122657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).